Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505BF04
Formula
Exact Mass
Calculate m/z
1879.055416
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YAHIHJKYBWQSDV-RXJHCNFISA-N
InChi (Click to copy)
InChI=1S/C88H158N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(104)92-51(52(103)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-117-85-72(113)71(112)78(59(46-99)124-85)127-88-75(116)81(67(108)56(43-96)121-88)130-84-63(91-50(5)102)70(111)77(58(45-98)123-84)126-87-74(115)80(66(107)55(42-95)120-87)129-83-62(90-49(4)101)69(110)76(57(44-97)122-83)125-86-73(114)79(65(106)54(41-94)119-86)128-82-61(89-48(3)100)68(109)64(105)53(40-93)118-82/h36,38,51-59,61-88,93-99,103,105-116H,6-35,37,39-47H2,1-5H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b38-36+/t51-,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85+,86-,87-,88-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1809.26
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.98
Molar Refractivity
479.35
Admin
Created at
-
Updated at
26th Jul 2021